- InChI
- InChI=1S/C14H24O4/c1-5-12(4)18-14(16)9-8-13(15)17-10-6-7-11(2)3/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
- InChI Key
- PSNXVANBOBEQMF-CMDGGOBGSA-N
- Formula
- C14H24O4
- SMILES
- CCC(C)OC(=O)C=CC(=O)OCCCC(C)C
- Molecular Weight1
- 256.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -897.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.864 | Crippen Calculated Property | |
| McVol | 218.700 | ml/mol | McGowan Calculated Property |
| Inp | [1677.00; 1677.00] |
|
|
| Inp | 1677.00 | NIST | |
| Inp | 1677.00 | NIST | |
| Tboil | 538.79 | K | Relay (1.0) Calculated Property |
| Tfus | 247.08 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [601.07; 683.37] | J/mol×K | [675.58; 862.18] |
|
| Cp,gas | 601.07 | J/mol×K | 675.58 | Joback Calculated Property |
| Cp,gas | 616.74 | J/mol×K | 706.68 | Joback Calculated Property |
| Cp,gas | 631.60 | J/mol×K | 737.78 | Joback Calculated Property |
| Cp,gas | 645.68 | J/mol×K | 768.88 | Joback Calculated Property |
| Cp,gas | 658.99 | J/mol×K | 799.98 | Joback Calculated Property |
| Cp,gas | 671.55 | J/mol×K | 831.08 | Joback Calculated Property |
| Cp,gas | 683.37 | J/mol×K | 862.18 | Joback Calculated Property |
| η | [0.0000886; 0.0021664] | Pa×s | [356.78; 675.58] |
|
| η | 0.0021664 | Pa×s | 356.78 | Joback Calculated Property |
| η | 0.0009003 | Pa×s | 409.91 | Joback Calculated Property |
| η | 0.0004576 | Pa×s | 463.05 | Joback Calculated Property |
| η | 0.0002674 | Pa×s | 516.18 | Joback Calculated Property |
| η | 0.0001727 | Pa×s | 569.31 | Joback Calculated Property |
| η | 0.0001202 | Pa×s | 622.45 | Joback Calculated Property |
| η | 0.0000886 | Pa×s | 675.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-butyl isohexyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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